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

• ChemBase编号: 724009
• 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)N1CC(c2n(c(nn2)CN2CCCC2)C)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C19H29N7O/c1-14-11-16(24(3)22-14)19(27)26-10-6-7-15(12-26)18-21-20-17(23(18)2)13-25-8-4-5-9-25/h11,15H,4-10,12-13H2,1-3H3
• InChIKey: NQHOGJKCQOWXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): -1.6650618
• LogD (pH = 7.4): -0.28725457
• Log P: -0.13574098
• 摩尔折射率: 117.8635 cm^3
• 极化性: 39.295666 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: -0.71
• LOG S: -2.61
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4