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

• ChemBase编号: 426628
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H32N4O/c1-3-14-28-22-13-12-20(26(2)18-19-10-6-4-7-11-19)17-21(22)23(25-28)24(29)27-15-8-5-9-16-27/h3-4,6-7,10-11,20H,1,5,8-9,12-18H2,2H3
• InChIKey: KJDCABNRKUFSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-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-benzyl-N-methyl-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-benzyl-N-methyl-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: 0
• LogD (pH = 5.5): 0.63332254
• LogD (pH = 7.4): 2.111962
• Log P: 3.9294136
• 摩尔折射率: 130.2885 cm^3
• 极化性: 45.028946 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.11
• LOG S: -4.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6