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

• ChemBase编号: 404373
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C20H30N6O/c1-24(2)9-4-11-25-12-8-21-19(25)16-5-3-10-26(14-16)20(27)18-13-17(22-23-18)15-6-7-15/h8,12-13,15-16H,3-7,9-11,14H2,1-2H3,(H,22,23)
• InChIKey: YDIPMWOKHINCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 9.976233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9436066
• LogD (pH = 7.4): -1.1292082
• Log P: 0.5145256
• 摩尔折射率: 107.3043 cm^3
• 极化性: 40.23828 Å^3
• 极化表面积: 70.05 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: 1
• Log P: -0.05
• LOG S: -3.17
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7