N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 417484
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1nc([nH]c1CCC(=O)NC(CN1CCCC1)C(C)(C)C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)CN1CCCC1)CCc1nnc([nH]1)C
• InChI: InChI=1S/C16H29N5O/c1-12-17-14(20-19-12)7-8-15(22)18-13(16(2,3)4)11-21-9-5-6-10-21/h13H,5-11H2,1-4H3,(H,18,22)(H,17,19,20)
• InChIKey: GAUFUTBGXNNOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[2,2-dimethyl-1-(1-pyrrolidinylmethyl)propyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.694616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8532877
• LogD (pH = 7.4): -1.455157
• Log P: 0.32843962
• 摩尔折射率: 89.0952 cm^3
• 极化性: 33.97568 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.57
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7