N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 742261
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCc1ncccc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C26H31N5O/c1-29(15-13-21-9-5-6-14-27-21)22-10-11-24-23(17-22)25(28-30(24)2)26(32)31-16-12-19-7-3-4-8-20(19)18-31/h3-9,14,22H,10-13,15-18H2,1-2H3
• InChIKey: XKYWEPAVUFUFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N,1-dimethyl-N-[2-(2-pyridinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.004967238
• LogD (pH = 7.4): 1.6055502
• Log P: 3.2129714
• 摩尔折射率: 138.9263 cm^3
• 极化性: 48.276863 Å^3
• 极化表面积: 54.26 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: 2.1
• LOG S: -5.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5