2-cyclopropyl-1-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 391726
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)CC1CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCc2c(C1)cccc2)CC1CC1
• InChI: InChI=1S/C27H29N5O2/c33-25(15-19-8-9-19)30-14-11-24-23(18-30)26(29-32(24)17-22-7-3-4-12-28-22)27(34)31-13-10-20-5-1-2-6-21(20)16-31/h1-7,12,19H,8-11,13-18H2
• InChIKey: KBYOWHWLERZMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 2-{[5-(cyclopropylacetyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2515893
• LogD (pH = 7.4): 2.304735
• Log P: 2.3054597
• 摩尔折射率: 141.4026 cm^3
• 极化性: 49.299877 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -4.97
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5