1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 572305
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2c(nn(c2)CC=C)C)CCC1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C21H33N7/c1-4-9-28-15-19(17(2)24-28)14-27-12-7-8-18(13-27)21-23-22-20(25(21)3)16-26-10-5-6-11-26/h4,15,18H,1,5-14,16H2,2-3H3
• InChIKey: JYBVCXUWPHIXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0677261
• LogD (pH = 7.4): 0.08437399
• Log P: 1.318912
• 摩尔折射率: 126.8196 cm^3
• 极化性: 43.238895 Å^3
• 极化表面积: 55.01 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: 0
• Log P: 1.69
• LOG S: -2.43
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7