(2-{2-[1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 499649
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1c(C)n[nH]c1C1CC1)C
• InChI: InChI=1S/C20H30N6O/c1-14-17(18(23-22-14)15-6-7-15)20(27)26-9-4-5-16(13-26)19-21-8-10-25(19)12-11-24(2)3/h8,10,15-16H,4-7,9,11-13H2,1-3H3,(H,22,23)
• InChIKey: YMNPHCILGJNKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 11.859655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.48263
• LogD (pH = 7.4): -0.52667737
• Log P: 1.002648
• 摩尔折射率: 107.5053 cm^3
• 极化性: 40.158955 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.59
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6