3-(azepane-1-carbonyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 632467
• 分子式: C28H45N5O
• 平均质量: 467.6898
• 单一同位素质量: 467.36241109
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCCCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C28H45N5O/c1-2-16-33-25-13-12-23(29-22-28(14-6-7-15-28)32-19-10-5-11-20-32)21-24(25)26(30-33)27(34)31-17-8-3-4-9-18-31/h2,23,29H,1,3-22H2
• InChIKey: BWYHTXUSJVVNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-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): -0.76581067
• LogD (pH = 7.4): 1.5945559
• Log P: 4.4139423
• 摩尔折射率: 151.4461 cm^3
• 极化性: 53.919434 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.49
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7