1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 822149
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(c2n(c(nn2)CN2CCCC2)C)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-14-12-16(24(3)22-14)19(27)26-10-6-15(7-11-26)18-21-20-17(23(18)2)13-25-8-4-5-9-25/h12,15H,4-11,13H2,1-3H3
• InChIKey: MQJMESDHHJVCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-[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): -1.8221325
• LogD (pH = 7.4): -0.44351885
• Log P: -0.29164845
• 摩尔折射率: 118.0175 cm^3
• 极化性: 39.295746 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.57
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4