3-methyl-N-{1-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 644694
• 分子式: C21H29N7O2S
• 平均质量: 443.56566
• 单一同位素质量: 443.2103442
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C21H29N7O2S/c1-15(2)12-19(29)24-18-6-9-23-28(18)16-7-10-27(11-8-16)13-17-4-5-20(30-17)31-21-25-22-14-26(21)3/h4-6,9,14-16H,7-8,10-13H2,1-3H3,(H,24,29)
• InChIKey: ZNBSXQXTLUOLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-{1-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.519818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.060434803
• LogD (pH = 7.4): 1.6319022
• Log P: 2.0788016
• 摩尔折射率: 134.7872 cm^3
• 极化性: 46.1627 Å^3
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.4
• LOG S: -6.04
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 7