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

• ChemBase编号: 570969
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCC1(Cn2nc(cc2C)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H29N5O/c1-13(2)17-20-8-9-23(17)16(5)18(25)21-11-19(6-7-19)12-24-15(4)10-14(3)22-24/h8-10,13,16H,6-7,11-12H2,1-5H3,(H,21,25)
• InChIKey: QGZXPAJEFGWFLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.34063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0832173
• LogD (pH = 7.4): 1.9042774
• Log P: 2.036941
• 摩尔折射率: 109.4051 cm^3
• 极化性: 37.72789 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.99
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7