N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-5-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

• ChemBase编号: 437431
• 分子式: C23H25ClN6OS
• 平均质量: 469.0022
• 单一同位素质量: 468.14990813
• SMILES: c1(c2nn(cc2)CC2OCCCC2)c(nc(s1)NCc1c(n[nH]c1)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNc1nc(c(s1)c1ccn(n1)CC1CCCCO1)C
• InChI: InChI=1S/C23H25ClN6OS/c1-15-22(20-9-10-30(29-20)14-19-4-2-3-11-31-19)32-23(27-15)25-12-17-13-26-28-21(17)16-5-7-18(24)8-6-16/h5-10,13,19H,2-4,11-12,14H2,1H3,(H,25,27)(H,26,28)
• InChIKey: UOKIMJYCVQYBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-5-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-5-[1-(oxan-2-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-5-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.118705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9059663
• LogD (pH = 7.4): 4.9070005
• Log P: 4.907014
• 摩尔折射率: 139.7014 cm^3
• 极化性: 50.744953 Å^3
• 极化表面积: 80.65 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: 5
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.98
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 7