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

• ChemBase编号: 754251
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1CC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1CC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H32N4O/c1-2-11-25-19-10-9-17(22-15-16-7-8-16)14-18(19)20(23-25)21(26)24-12-5-3-4-6-13-24/h2,16-17,22H,1,3-15H2
• InChIKey: SSFOOZPNKMDAQG-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)-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)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-(cyclopropylmethyl)-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: 1
• LogD (pH = 5.5): -0.1674883
• LogD (pH = 7.4): 0.59575266
• Log P: 3.0470386
• 摩尔折射率: 116.9242 cm^3
• 极化性: 40.224537 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6