methyl N-(2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)carbamate

• ChemBase编号: 617096
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)OC)CC1)CN1CCCC1)C
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H28N6O3/c1-21-14(12-22-7-3-4-8-22)19-20-16(21)13-5-9-23(10-6-13)15(24)11-18-17(25)26-2/h13H,3-12H2,1-2H3,(H,18,25)
• InChIKey: QBIYCTSCOZUHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)carbamate
• IUPAC传统名: methyl N-(2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)carbamate
• 别名: methyl (2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.210334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6414099
• LogD (pH = 7.4): -1.2629158
• Log P: -1.1110463
• 摩尔折射率: 98.4017 cm^3
• 极化性: 37.057335 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.29
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6