1-propyl-N-(pyridin-4-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 677749
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1ccncc1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccncc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H29N5OS/c1-2-9-26-19-4-3-17(23-15-16-5-7-22-8-6-16)14-18(19)20(24-26)21(27)25-10-12-28-13-11-25/h5-8,17,23H,2-4,9-15H2,1H3
• InChIKey: HGZCMANJWKGRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-N-(pyridin-4-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-propyl-N-(pyridin-4-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-propyl-N-(4-pyridinylmethyl)-3-(4-thiomorpholinylcarbonyl)-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: 1
• LogD (pH = 5.5): -1.1046503
• LogD (pH = 7.4): 0.26843417
• Log P: 1.9875664
• 摩尔折射率: 126.1649 cm^3
• 极化性: 43.663376 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4