N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 765212
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2n[nH]c(c2)Cn2ccc3c2cccc3)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C17H18N4O4S/c22-16-10-26(24,25)9-14(16)18-17(23)13-7-12(19-20-13)8-21-6-5-11-3-1-2-4-15(11)21/h1-7,14,16,22H,8-10H2,(H,18,23)(H,19,20)/t14-,16-/m1/s1
• InChIKey: QWMYMXUQMGPVPV-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.66395
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.20599599
• LogD (pH = 7.4): -0.22815317
• Log P: -0.20570228
• 摩尔折射率: 95.0563 cm^3
• 极化性: 38.00125 Å^3
• 极化表面积: 117.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.24
• LOG S: -2.18
• 极化表面积: 117.08 Å^2
• 可自由旋转的化学键: 4