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

• ChemBase编号: 635212
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)C(=O)CC(C)C)CC1)CN1CCCC1)C
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)12-16(25)19(26)24-10-6-15(7-11-24)18-21-20-17(22(18)3)13-23-8-4-5-9-23/h14-15H,4-13H2,1-3H3
• InChIKey: DUEHXUVQNGZWJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43407446
• LogD (pH = 7.4): 0.94442016
• Log P: 1.096289
• 摩尔折射率: 103.0971 cm^3
• 极化性: 38.852634 Å^3

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.37