N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 319907
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H25N5O3/c1-14(2)20-22-8-9-26(20)11-15-10-17(24-23-15)21(27)25(3)12-16-13-28-18-6-4-5-7-19(18)29-16/h4-10,14,16H,11-13H2,1-3H3,(H,23,24)
• InChIKey: YQMWGWRXRBDKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-[(2-isopropylimidazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.532285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4904808
• LogD (pH = 7.4): 2.3039079
• Log P: 2.4521601
• 摩尔折射率: 108.9455 cm^3
• 极化性: 41.206398 Å^3
• 极化表面积: 85.27 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.39
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5