N-(cyclopropylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 834390
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC1CC1)CCC)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC1CC1)CCC)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H36N4O/c1-3-12-26(17-18-8-9-18)19-10-11-21-20(16-19)22(24-27(21)13-4-2)23(28)25-14-6-5-7-15-25/h4,18-19H,2-3,5-17H2,1H3
• InChIKey: GONTYNBZARKYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(cyclopropylmethyl)-3-(1-piperidinylcarbonyl)-N-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3966968
• LogD (pH = 7.4): 1.2271624
• Log P: 3.8648481
• 摩尔折射率: 126.8905 cm^3
• 极化性: 43.909264 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.43
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6