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

• ChemBase编号: 784256
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2c([nH]cc2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cc[nH]c1C)CN1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-14-16(7-8-20-14)19(26)25-11-5-6-15(12-25)18-22-21-17(23(18)2)13-24-9-3-4-10-24/h7-8,15,20H,3-6,9-13H2,1-2H3
• InChIKey: PBORVXPAUDCPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.021109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8647275
• LogD (pH = 7.4): 0.51296103
• Log P: 0.6644731
• 摩尔折射率: 104.3996 cm^3
• 极化性: 38.417957 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.17
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4