2-[1-methyl-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 720870
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: c1(c2c(n(n1)C)CCN(C(=O)c1ncsc1)C2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cscn1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5O2S/c1-24-18-7-9-26(20(27)17-12-29-13-22-17)11-16(18)19(23-24)21(28)25-8-6-14-4-2-3-5-15(14)10-25/h2-5,12-13H,6-11H2,1H3
• InChIKey: OSCXWABBTJOGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-methyl-5-(1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-methyl-5-(1,3-thiazol-4-ylcarbonyl)-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): 1.647606
• LogD (pH = 7.4): 1.6476071
• Log P: 1.6476071
• 摩尔折射率: 123.0017 cm^3
• 极化性: 41.182663 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -4.5
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2