N-cyclopropyl-1-(2-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 512442
• 分子式: C24H34N6O
• 平均质量: 422.56636
• 单一同位素质量: 422.27940974
• SMILES: c1(nnn(c1)CCC1N(C/C=C/c2ccc(N(C)C)cc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C24H34N6O/c1-28(2)21-12-8-19(9-13-21)6-5-16-29-15-4-3-7-22(29)14-17-30-18-23(26-27-30)24(31)25-20-10-11-20/h5-6,8-9,12-13,18,20,22H,3-4,7,10-11,14-17H2,1-2H3,(H,25,31)/b6-5+
• InChIKey: BTBDANZYFFLMHW-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[2-(1-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-2-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18472554
• LogD (pH = 7.4): 1.8761935
• Log P: 3.3771315
• 摩尔折射率: 138.1892 cm^3
• 极化性: 47.27911 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.65
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8