N-[(2-fluorophenyl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 719404
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(F)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1F)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H29FN4O/c1-2-12-28-21-11-10-18(25-16-17-8-4-5-9-20(17)24)15-19(21)22(26-28)23(29)27-13-6-3-7-14-27/h2,4-5,8-9,18,25H,1,3,6-7,10-16H2
• InChIKey: XFRGXHYBLYRUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-fluorobenzyl)-3-(1-piperidinylcarbonyl)-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): 0.75270253
• LogD (pH = 7.4): 2.3423197
• Log P: 3.6890676
• 摩尔折射率: 125.2102 cm^3
• 极化性: 42.833378 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: 2.78
• LOG S: -5.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6