2-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 781655
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(C(=O)Nc1nccs1)C
• Canonical SMILES: O=C(C(NCC1(CC1)Cn1nc(cc1C)C)C)Nc1nccs1
• InChI: InChI=1S/C16H23N5OS/c1-11-8-12(2)21(20-11)10-16(4-5-16)9-18-13(3)14(22)19-15-17-6-7-23-15/h6-8,13,18H,4-5,9-10H2,1-3H3,(H,17,19,22)
• InChIKey: ABDLHPCKORZTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-[({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.593429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0269026
• LogD (pH = 7.4): 0.6576386
• Log P: 1.7596352
• 摩尔折射率: 102.787 cm^3
• 极化性: 34.714874 Å^3
• 极化表面积: 71.84 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: 2.24
• LOG S: -3.54
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7