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

• ChemBase编号: 636636
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nn(cc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1ccn(n1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-22-10-7-15(21-22)18(26)25-11-5-14(6-12-25)17-20-19-16(23(17)2)13-24-8-3-4-9-24/h7,10,14H,3-6,8-9,11-13H2,1-2H3
• InChIKey: NTXGBTCGWRHTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-3-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrazole-3-carbonyl)piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-3-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): -1.4875343
• LogD (pH = 7.4): -0.10903831
• Log P: 0.042830598
• 摩尔折射率: 113.1765 cm^3
• 极化性: 37.54076 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: -1.22
• LOG S: -2.07
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4