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

• ChemBase编号: 831898
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC1CC1)CCC)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC1CC1)CCC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H38N4O/c1-3-13-27(18-19-9-10-19)20-11-12-22-21(17-20)23(25-28(22)14-4-2)24(29)26-15-7-5-6-8-16-26/h4,19-20H,2-3,5-18H2,1H3
• InChIKey: QWBYFFLFWDXWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-N-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-N-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-(cyclopropylmethyl)-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): 0.84126544
• LogD (pH = 7.4): 1.671731
• Log P: 4.309417
• 摩尔折射率: 131.4915 cm^3
• 极化性: 45.752148 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: 3.74
• LOG S: -4.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6